REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g2m_1_A DATA FIRST_RESID 9 DATA SEQUENCE PVRTPHADVL LASVXXXXVL CDFYXXXXXX XXXXXXXXAD GTSEAREFAT DATA SEQUENCE RTGPVSGPVL ELAAGXGRLT FPFLDLGWEV TALELSTSVL AAFRKRLAEA DATA SEQUENCE PADVRDRCTL VQGDXSAFAL DKRFGTVVIS SGSINELDEA DRRGLYASVR DATA SEQUENCE EHLEPGGKFL LSLAXSEAAE SEPLERXXXX XXXXXXXXXL HVRHLPAEEI DATA SEQUENCE QEITIHPADE XXDPFVVCTH RRRLLAPDQV VRELVRSGFD VIAQTPFASG DATA SEQUENCE GAGRKDXVLV EAVXP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.328 177.300 0.047 0.000 1.155 9 P CA 0.000 63.135 63.100 0.058 0.000 0.800 9 P CB 0.000 31.748 31.700 0.081 0.000 0.726 10 V N 1.291 121.234 119.914 0.049 0.000 2.521 10 V HA 0.224 4.345 4.120 0.001 0.000 0.286 10 V C 1.140 177.260 176.094 0.043 0.000 1.034 10 V CA 0.120 62.441 62.300 0.034 0.000 1.045 10 V CB 0.137 31.971 31.823 0.018 0.000 0.974 10 V HN 0.452 nan 8.190 nan 0.000 0.480 11 R N 3.535 124.056 120.500 0.035 0.000 3.436 11 R HA 0.204 4.544 4.340 0.001 0.000 0.247 11 R C 0.520 176.843 176.300 0.039 0.000 1.434 11 R CA -0.267 55.855 56.100 0.037 0.000 1.543 11 R CB 0.180 30.497 30.300 0.028 0.000 1.289 11 R HN 0.944 nan 8.270 nan 0.000 0.664 12 T N -0.527 114.058 114.554 0.051 0.000 2.932 12 T HA 0.133 4.484 4.350 0.001 0.000 0.312 12 T C -1.622 173.116 174.700 0.063 0.000 1.071 12 T CA -1.391 60.744 62.100 0.059 0.000 1.128 12 T CB 1.188 70.100 68.868 0.075 0.000 0.984 12 T HN 0.146 nan 8.240 nan 0.000 0.549 13 P HA -0.220 nan 4.420 nan 0.000 0.216 13 P C 1.420 178.757 177.300 0.061 0.000 1.154 13 P CA 1.338 64.469 63.100 0.051 0.000 0.865 13 P CB -0.140 31.592 31.700 0.054 0.000 0.789 14 H N -0.519 118.561 119.070 0.017 0.000 2.389 14 H HA 0.018 4.575 4.556 0.001 0.000 0.299 14 H C 1.774 177.111 175.328 0.015 0.000 1.081 14 H CA 1.613 57.671 56.048 0.017 0.000 1.345 14 H CB -0.259 29.523 29.762 0.033 0.000 1.393 14 H HN -0.038 nan 8.280 nan 0.000 0.520 15 A N 1.067 123.963 122.820 0.127 0.000 1.902 15 A HA -0.183 4.137 4.320 0.001 0.000 0.217 15 A C 2.139 179.727 177.584 0.006 0.000 1.181 15 A CA 1.789 53.876 52.037 0.084 0.000 0.623 15 A CB -0.413 18.648 19.000 0.102 0.000 0.818 15 A HN 0.412 nan 8.150 nan 0.000 0.443 16 D N -0.212 120.187 120.400 -0.002 0.000 2.104 16 D HA -0.127 4.514 4.640 0.001 0.000 0.194 16 D C 2.044 178.307 176.300 -0.062 0.000 0.994 16 D CA 1.579 55.567 54.000 -0.020 0.000 0.830 16 D CB -0.538 40.256 40.800 -0.011 0.000 0.959 16 D HN 0.217 nan 8.370 nan 0.000 0.452 17 V N 0.807 120.655 119.914 -0.110 0.000 2.343 17 V HA -0.200 3.920 4.120 0.001 0.000 0.247 17 V C 2.636 178.614 176.094 -0.193 0.000 1.051 17 V CA 1.055 63.261 62.300 -0.157 0.000 1.036 17 V CB -0.451 31.252 31.823 -0.201 0.000 0.654 17 V HN 0.205 nan 8.190 nan 0.000 0.451 18 L N -0.734 120.344 121.223 -0.242 0.000 1.970 18 L HA -0.211 4.129 4.340 0.001 0.000 0.212 18 L C 2.417 179.208 176.870 -0.131 0.000 1.071 18 L CA 1.810 56.525 54.840 -0.209 0.000 0.751 18 L CB -0.416 41.566 42.059 -0.128 0.000 0.889 18 L HN 0.287 nan 8.230 nan 0.000 0.432 19 L N -0.798 120.398 121.223 -0.045 0.000 2.191 19 L HA -0.206 4.135 4.340 0.001 0.000 0.212 19 L C 2.702 179.542 176.870 -0.051 0.000 1.103 19 L CA 0.999 55.831 54.840 -0.013 0.000 0.769 19 L CB -0.655 41.419 42.059 0.025 0.000 0.908 19 L HN 0.272 nan 8.230 nan 0.000 0.438 20 A N -0.312 122.467 122.820 -0.069 0.000 1.929 20 A HA -0.163 4.157 4.320 0.001 0.000 0.216 20 A C 2.456 179.987 177.584 -0.089 0.000 1.176 20 A CA 1.663 53.660 52.037 -0.067 0.000 0.628 20 A CB -0.497 18.465 19.000 -0.063 0.000 0.816 20 A HN 0.467 nan 8.150 nan 0.000 0.444 21 S N -1.727 113.898 115.700 -0.125 0.000 2.558 21 S HA 0.282 4.752 4.470 0.001 0.000 0.217 21 S C 0.558 175.050 174.600 -0.180 0.000 0.975 21 S CA 0.409 58.524 58.200 -0.141 0.000 0.912 21 S CB -0.359 62.748 63.200 -0.155 0.000 0.776 21 S HN 0.266 nan 8.310 nan 0.000 0.526 28 L N 4.848 126.108 121.223 0.062 0.000 2.275 28 L HA 0.874 5.214 4.340 0.001 0.000 0.288 28 L C -0.400 176.503 176.870 0.054 0.000 1.046 28 L CA 0.513 55.390 54.840 0.061 0.000 0.805 28 L CB 0.833 42.927 42.059 0.058 0.000 1.193 28 L HN 0.883 nan 8.230 nan 0.000 0.426 29 C N 2.968 122.304 119.300 0.059 0.000 2.994 29 C HA 0.434 4.894 4.460 0.001 0.000 0.304 29 C C -0.437 174.608 174.990 0.091 0.000 1.273 29 C CA -1.170 57.885 59.018 0.061 0.000 1.537 29 C CB 2.002 29.767 27.740 0.042 0.000 2.001 29 C HN 0.781 nan 8.230 nan 0.000 0.471 30 D N 0.157 120.621 120.400 0.106 0.000 2.302 30 D HA 0.097 4.738 4.640 0.001 0.000 0.248 30 D C 0.514 176.896 176.300 0.137 0.000 1.094 30 D CA -0.156 53.948 54.000 0.173 0.000 0.897 30 D CB 0.644 41.576 40.800 0.219 0.000 1.200 30 D HN 0.518 nan 8.370 nan 0.000 0.429 31 F N 4.007 123.922 119.950 -0.059 0.000 2.161 31 F HA -0.149 4.378 4.527 0.000 0.000 0.300 31 F C -0.061 175.467 175.800 -0.453 0.000 1.089 31 F CA 1.264 59.074 58.000 -0.317 0.000 1.282 31 F CB -0.119 38.575 39.000 -0.511 0.000 1.010 31 F HN 0.364 nan 8.300 nan 0.000 0.485 48 D N 2.192 122.568 120.400 -0.040 0.000 3.118 48 D HA 0.318 4.958 4.640 0.001 0.000 0.286 48 D C 0.623 176.914 176.300 -0.015 0.000 1.255 48 D CA 0.743 54.723 54.000 -0.033 0.000 0.748 48 D CB 0.512 41.297 40.800 -0.026 0.000 1.332 48 D HN 0.763 nan 8.370 nan 0.000 0.575 49 G N 0.436 109.222 108.800 -0.023 0.000 3.949 49 G HA2 0.085 4.045 3.960 0.001 0.000 0.295 49 G HA3 0.085 4.045 3.960 0.001 0.000 0.295 49 G C 1.333 176.223 174.900 -0.016 0.000 1.286 49 G CA 0.182 45.284 45.100 0.004 0.000 1.171 49 G HN 0.283 nan 8.290 nan 0.000 0.586 50 T N -1.741 112.799 114.554 -0.023 0.000 2.746 50 T HA -0.158 4.192 4.350 0.001 0.000 0.267 50 T C 2.486 177.178 174.700 -0.012 0.000 1.039 50 T CA 1.667 63.746 62.100 -0.036 0.000 1.142 50 T CB -0.182 68.666 68.868 -0.033 0.000 0.866 50 T HN 0.132 nan 8.240 nan 0.000 0.444 51 S N 1.212 116.925 115.700 0.022 0.000 2.383 51 S HA -0.065 4.405 4.470 0.001 0.000 0.227 51 S C 2.061 176.682 174.600 0.035 0.000 1.026 51 S CA 1.163 59.387 58.200 0.040 0.000 0.981 51 S CB -0.319 62.935 63.200 0.091 0.000 0.818 51 S HN 0.699 nan 8.310 nan 0.000 0.472 52 E N 1.300 121.566 120.200 0.110 0.000 2.047 52 E HA -0.110 4.241 4.350 0.001 0.000 0.191 52 E C 2.202 178.900 176.600 0.163 0.000 0.987 52 E CA 0.937 57.432 56.400 0.158 0.000 0.799 52 E CB -0.249 29.615 29.700 0.274 0.000 0.752 52 E HN 0.456 nan 8.360 nan 0.000 0.449 53 A N 1.462 124.359 122.820 0.127 0.000 1.940 53 A HA -0.218 4.103 4.320 0.001 0.000 0.219 53 A C 2.192 179.888 177.584 0.187 0.000 1.176 53 A CA 1.627 53.740 52.037 0.127 0.000 0.631 53 A CB -0.599 18.231 19.000 -0.284 0.000 0.814 53 A HN 0.218 nan 8.150 nan 0.000 0.446 54 R N -0.605 119.916 120.500 0.035 0.000 2.091 54 R HA -0.157 4.184 4.340 0.001 0.000 0.238 54 R C 2.012 178.286 176.300 -0.043 0.000 1.136 54 R CA 1.617 57.714 56.100 -0.004 0.000 0.959 54 R CB -0.169 30.108 30.300 -0.038 0.000 0.856 54 R HN 0.484 nan 8.270 nan 0.000 0.437 55 E N -0.231 119.848 120.200 -0.201 0.000 2.106 55 E HA -0.175 4.176 4.350 0.001 0.000 0.192 55 E C 1.860 178.311 176.600 -0.249 0.000 0.984 55 E CA 1.077 57.218 56.400 -0.431 0.000 0.806 55 E CB -0.230 28.772 29.700 -1.162 0.000 0.750 55 E HN 0.283 nan 8.360 nan 0.000 0.458 56 F N 1.218 121.157 119.950 -0.018 0.000 2.095 56 F HA -0.196 4.331 4.527 0.001 0.000 0.298 56 F C 2.497 178.418 175.800 0.203 0.000 1.104 56 F CA 1.271 59.357 58.000 0.142 0.000 1.232 56 F CB -0.840 38.373 39.000 0.356 0.000 0.987 56 F HN 0.003 nan 8.300 nan 0.000 0.475 57 A N -0.595 122.465 122.820 0.399 0.000 1.908 57 A HA -0.201 4.120 4.320 0.001 0.000 0.218 57 A C 2.244 179.962 177.584 0.224 0.000 1.181 57 A CA 2.376 54.629 52.037 0.359 0.000 0.627 57 A CB -1.370 17.732 19.000 0.169 0.000 0.818 57 A HN 0.370 nan 8.150 nan 0.000 0.445 58 T N -0.289 114.326 114.554 0.103 0.000 2.720 58 T HA -0.122 4.229 4.350 0.001 0.000 0.268 58 T C 2.011 176.735 174.700 0.040 0.000 1.037 58 T CA 1.445 63.570 62.100 0.042 0.000 1.144 58 T CB -0.196 68.655 68.868 -0.029 0.000 0.864 58 T HN 0.351 nan 8.240 nan 0.000 0.444 59 R N 1.039 121.557 120.500 0.030 0.000 2.200 59 R HA 0.054 4.395 4.340 0.001 0.000 0.208 59 R C 2.758 179.093 176.300 0.058 0.000 1.033 59 R CA 1.236 57.347 56.100 0.019 0.000 1.000 59 R CB -1.212 29.069 30.300 -0.032 0.000 0.906 59 R HN 0.641 nan 8.270 nan 0.000 0.462 60 T N -2.515 112.104 114.554 0.108 0.000 2.737 60 T HA 0.087 4.438 4.350 0.001 0.000 0.265 60 T C 1.598 176.323 174.700 0.043 0.000 1.038 60 T CA 1.250 63.395 62.100 0.074 0.000 1.144 60 T CB -0.161 68.749 68.868 0.072 0.000 0.866 60 T HN 0.367 nan 8.240 nan 0.000 0.434 61 G N 2.153 110.995 108.800 0.070 0.000 3.226 61 G HA2 -0.214 3.746 3.960 0.001 0.000 0.270 61 G HA3 -0.214 3.746 3.960 0.001 0.000 0.270 61 G C -1.162 173.769 174.900 0.051 0.000 1.592 61 G CA -0.011 45.120 45.100 0.051 0.000 1.055 61 G HN 0.587 nan 8.290 nan 0.000 0.582 62 P HA -0.110 nan 4.420 nan 0.000 0.247 62 P C 0.893 178.204 177.300 0.019 0.000 0.823 62 P CA 1.789 64.883 63.100 -0.008 0.000 1.117 62 P CB -0.660 31.004 31.700 -0.059 0.000 0.754 63 V N -0.880 119.017 119.914 -0.028 0.000 2.394 63 V HA 0.302 4.423 4.120 0.001 0.000 0.282 63 V C 0.563 176.571 176.094 -0.143 0.000 1.031 63 V CA -0.161 62.025 62.300 -0.190 0.000 0.881 63 V CB 1.159 32.641 31.823 -0.569 0.000 0.982 63 V HN 0.288 nan 8.190 nan 0.000 0.451 64 S N 4.217 119.846 115.700 -0.119 0.000 2.512 64 S HA 0.721 5.191 4.470 0.001 0.000 0.291 64 S C 0.112 174.655 174.600 -0.095 0.000 1.151 64 S CA 0.429 58.581 58.200 -0.080 0.000 1.120 64 S CB -0.409 62.762 63.200 -0.049 0.000 1.029 64 S HN 1.599 nan 8.310 nan 0.000 0.485 65 G N 4.834 113.572 108.800 -0.104 0.000 2.392 65 G HA2 0.029 3.989 3.960 0.001 0.000 0.677 65 G HA3 0.029 3.989 3.960 0.001 0.000 0.677 65 G C -3.459 171.379 174.900 -0.103 0.000 1.334 65 G CA -1.204 43.844 45.100 -0.086 0.000 0.961 65 G HN 0.503 nan 8.290 nan 0.000 0.616 66 P HA 0.401 nan 4.420 nan 0.000 0.267 66 P C -0.121 177.247 177.300 0.113 0.000 1.200 66 P CA -0.293 62.844 63.100 0.063 0.000 0.772 66 P CB 0.952 32.733 31.700 0.135 0.000 0.855 67 V N 3.788 123.710 119.914 0.012 0.000 2.513 67 V HA 0.281 4.401 4.120 0.001 0.000 0.299 67 V C -0.055 175.893 176.094 -0.244 0.000 1.035 67 V CA -0.744 61.467 62.300 -0.148 0.000 0.889 67 V CB 1.644 33.243 31.823 -0.373 0.000 0.988 67 V HN 0.348 nan 8.190 nan 0.000 0.440 68 L N 4.365 125.248 121.223 -0.566 0.000 2.257 68 L HA 0.497 4.837 4.340 0.001 0.000 0.290 68 L C 0.040 176.661 176.870 -0.415 0.000 1.044 68 L CA 0.383 54.734 54.840 -0.814 0.000 0.810 68 L CB 0.921 42.127 42.059 -1.423 0.000 1.193 68 L HN 0.809 nan 8.230 nan 0.000 0.425 69 E N 5.617 125.646 120.200 -0.284 0.000 2.109 69 E HA 0.356 4.706 4.350 0.001 0.000 0.278 69 E C -1.330 175.151 176.600 -0.198 0.000 0.954 69 E CA -0.638 55.672 56.400 -0.150 0.000 0.779 69 E CB 0.833 30.549 29.700 0.027 0.000 1.093 69 E HN 0.681 nan 8.360 nan 0.000 0.401 70 L N 3.333 124.442 121.223 -0.190 0.000 2.326 70 L HA 0.426 4.767 4.340 0.001 0.000 0.278 70 L C 0.612 177.414 176.870 -0.113 0.000 1.092 70 L CA -0.337 54.361 54.840 -0.236 0.000 0.810 70 L CB 1.286 43.208 42.059 -0.229 0.000 1.153 70 L HN 0.845 nan 8.230 nan 0.000 0.439 71 A N 2.514 125.263 122.820 -0.118 0.000 2.519 71 A HA -0.181 4.139 4.320 0.001 0.000 0.297 71 A C 1.310 178.890 177.584 -0.006 0.000 1.472 71 A CA 0.697 52.704 52.037 -0.049 0.000 0.739 71 A CB -1.523 17.461 19.000 -0.026 0.000 1.096 71 A HN 1.018 nan 8.150 nan 0.000 0.414 72 A N 0.023 122.853 122.820 0.017 0.000 2.168 72 A HA 0.485 4.806 4.320 0.001 0.000 0.215 72 A C 2.442 180.094 177.584 0.113 0.000 1.152 72 A CA 1.624 53.714 52.037 0.087 0.000 0.716 72 A CB -0.814 18.286 19.000 0.166 0.000 0.794 72 A HN 2.956 nan 8.150 nan 0.000 0.465 76 R N -0.154 120.289 120.500 -0.096 0.000 2.117 76 R HA 0.013 4.353 4.340 0.001 0.000 0.243 76 R C 1.562 177.777 176.300 -0.142 0.000 1.143 76 R CA 1.556 57.603 56.100 -0.088 0.000 0.968 76 R CB -0.053 30.205 30.300 -0.070 0.000 0.863 76 R HN 0.456 nan 8.270 nan 0.000 0.444 77 L N -1.461 119.626 121.223 -0.227 0.000 2.470 77 L HA 0.084 4.424 4.340 0.001 0.000 0.219 77 L C 2.050 178.502 176.870 -0.698 0.000 1.071 77 L CA 0.390 54.900 54.840 -0.550 0.000 0.850 77 L CB 0.060 41.733 42.059 -0.644 0.000 1.040 77 L HN 0.151 nan 8.230 nan 0.000 0.475 78 T N 0.359 114.751 114.554 -0.269 0.000 2.746 78 T HA -0.146 4.204 4.350 0.001 0.000 0.267 78 T C 1.644 176.245 174.700 -0.165 0.000 1.039 78 T CA 1.612 63.656 62.100 -0.093 0.000 1.142 78 T CB -0.327 68.565 68.868 0.040 0.000 0.866 78 T HN 0.072 nan 8.240 nan 0.000 0.444 79 F N 1.400 121.291 119.950 -0.098 0.000 2.113 79 F HA 0.070 4.597 4.527 0.001 0.000 0.297 79 F C -0.480 175.250 175.800 -0.117 0.000 1.103 79 F CA 0.507 58.463 58.000 -0.073 0.000 1.248 79 F CB -1.751 37.188 39.000 -0.102 0.000 0.999 79 F HN 0.153 nan 8.300 nan 0.000 0.475 80 P HA -0.202 nan 4.420 nan 0.000 0.216 80 P C 1.615 178.802 177.300 -0.188 0.000 1.153 80 P CA 1.578 64.581 63.100 -0.163 0.000 0.858 80 P CB -0.220 31.306 31.700 -0.290 0.000 0.789 81 F N -1.086 118.703 119.950 -0.268 0.000 2.134 81 F HA -0.098 4.430 4.527 0.001 0.000 0.299 81 F C 2.275 177.869 175.800 -0.343 0.000 1.097 81 F CA 0.804 58.496 58.000 -0.513 0.000 1.264 81 F CB -1.740 37.090 39.000 -0.282 0.000 1.001 81 F HN -0.161 nan 8.300 nan 0.000 0.479 82 L N -0.490 120.771 121.223 0.063 0.000 2.131 82 L HA -0.199 4.142 4.340 0.001 0.000 0.210 82 L C 1.833 178.726 176.870 0.039 0.000 1.092 82 L CA 1.087 55.969 54.840 0.070 0.000 0.759 82 L CB -0.655 41.430 42.059 0.043 0.000 0.903 82 L HN -0.005 nan 8.230 nan 0.000 0.435 83 D N 0.055 120.458 120.400 0.005 0.000 2.310 83 D HA -0.074 4.566 4.640 0.001 0.000 0.212 83 D C 2.001 178.278 176.300 -0.039 0.000 0.965 83 D CA 1.001 54.999 54.000 -0.003 0.000 0.879 83 D CB 0.077 40.871 40.800 -0.010 0.000 0.921 83 D HN 0.323 nan 8.370 nan 0.000 0.510 84 L N -1.227 119.923 121.223 -0.123 0.000 2.592 84 L HA 0.250 4.591 4.340 0.001 0.000 0.227 84 L C 1.598 178.484 176.870 0.027 0.000 1.127 84 L CA 0.312 55.066 54.840 -0.143 0.000 0.884 84 L CB 0.222 42.016 42.059 -0.441 0.000 1.065 84 L HN 0.093 nan 8.230 nan 0.000 0.457 85 G N -1.906 106.944 108.800 0.083 0.000 2.176 85 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 85 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 85 G C -0.143 174.937 174.900 0.299 0.000 0.986 85 G CA -0.616 44.590 45.100 0.176 0.000 0.643 85 G HN 0.119 nan 8.290 nan 0.000 0.522 86 W N 2.060 123.385 121.300 0.042 0.000 2.193 86 W HA 0.511 5.171 4.660 0.001 0.000 0.338 86 W C 0.798 177.329 176.519 0.020 0.000 1.310 86 W CA -0.710 56.646 57.345 0.018 0.000 1.243 86 W CB 0.151 29.606 29.460 -0.008 0.000 1.165 86 W HN 0.220 nan 8.180 nan 0.000 0.566 87 E N 1.378 121.699 120.200 0.202 0.000 2.259 87 E HA 0.320 4.670 4.350 0.001 0.000 0.281 87 E C -0.798 175.884 176.600 0.136 0.000 1.037 87 E CA -0.336 56.142 56.400 0.129 0.000 0.854 87 E CB 1.105 30.849 29.700 0.074 0.000 1.051 87 E HN 0.034 nan 8.360 nan 0.000 0.409 88 V N 3.166 123.153 119.914 0.122 0.000 2.531 88 V HA 0.215 4.336 4.120 0.001 0.000 0.301 88 V C -0.088 176.024 176.094 0.031 0.000 1.034 88 V CA -0.861 61.495 62.300 0.094 0.000 0.865 88 V CB 2.112 34.026 31.823 0.151 0.000 0.995 88 V HN 0.644 nan 8.190 nan 0.000 0.424 89 T N 4.486 119.041 114.554 0.002 0.000 2.733 89 T HA 0.604 4.955 4.350 0.001 0.000 0.294 89 T C 0.178 174.784 174.700 -0.157 0.000 0.956 89 T CA -0.113 61.956 62.100 -0.051 0.000 0.987 89 T CB 1.085 69.979 68.868 0.044 0.000 0.920 89 T HN 0.909 nan 8.240 nan 0.000 0.470 90 A N 4.133 126.855 122.820 -0.164 0.000 2.258 90 A HA 0.702 5.023 4.320 0.001 0.000 0.316 90 A C -0.457 177.011 177.584 -0.193 0.000 1.279 90 A CA -0.680 51.260 52.037 -0.162 0.000 0.876 90 A CB 0.336 19.244 19.000 -0.155 0.000 1.170 90 A HN 0.785 nan 8.150 nan 0.000 0.520 91 L N 2.190 123.291 121.223 -0.203 0.000 2.295 91 L HA 0.808 5.149 4.340 0.001 0.000 0.285 91 L C -0.364 176.419 176.870 -0.144 0.000 1.035 91 L CA -0.031 54.679 54.840 -0.218 0.000 0.806 91 L CB 1.492 43.325 42.059 -0.377 0.000 1.214 91 L HN 0.757 nan 8.230 nan 0.000 0.426 92 E N 3.347 123.489 120.200 -0.098 0.000 2.343 92 E HA 0.241 4.591 4.350 0.001 0.000 0.278 92 E C -0.629 175.952 176.600 -0.032 0.000 0.910 92 E CA -0.604 55.771 56.400 -0.040 0.000 0.757 92 E CB 1.675 31.388 29.700 0.022 0.000 1.218 92 E HN 0.526 nan 8.360 nan 0.000 0.435 93 L N 2.626 123.838 121.223 -0.019 0.000 2.095 93 L HA 0.319 4.660 4.340 0.001 0.000 0.204 93 L C 0.690 177.560 176.870 0.000 0.000 1.080 93 L CA 1.243 56.077 54.840 -0.010 0.000 0.759 93 L CB -0.094 41.962 42.059 -0.007 0.000 0.914 93 L HN 0.455 nan 8.230 nan 0.000 0.439 94 S N -1.505 114.199 115.700 0.006 0.000 2.523 94 S HA 0.156 4.626 4.470 0.001 0.000 0.275 94 S C 1.456 176.067 174.600 0.018 0.000 1.281 94 S CA 0.137 58.344 58.200 0.011 0.000 1.050 94 S CB 0.795 64.002 63.200 0.012 0.000 0.937 94 S HN 0.562 nan 8.310 nan 0.000 0.492 95 T N 2.213 116.776 114.554 0.015 0.000 2.821 95 T HA -0.131 4.220 4.350 0.001 0.000 0.267 95 T C 2.062 176.777 174.700 0.025 0.000 1.046 95 T CA 1.482 63.592 62.100 0.016 0.000 1.139 95 T CB -0.863 68.012 68.868 0.012 0.000 0.871 95 T HN 0.724 nan 8.240 nan 0.000 0.454 96 S N 1.443 117.157 115.700 0.024 0.000 2.368 96 S HA -0.051 4.419 4.470 0.001 0.000 0.224 96 S C 2.103 176.727 174.600 0.040 0.000 1.029 96 S CA 0.946 59.162 58.200 0.026 0.000 0.988 96 S CB -1.091 62.119 63.200 0.016 0.000 0.838 96 S HN 0.370 nan 8.310 nan 0.000 0.462 97 V N 2.314 122.254 119.914 0.044 0.000 2.343 97 V HA -0.113 4.007 4.120 0.001 0.000 0.247 97 V C 2.604 178.774 176.094 0.127 0.000 1.051 97 V CA 1.760 64.100 62.300 0.067 0.000 1.036 97 V CB -0.939 30.917 31.823 0.055 0.000 0.654 97 V HN 0.438 nan 8.190 nan 0.000 0.451 98 L N -0.002 121.285 121.223 0.108 0.000 2.042 98 L HA -0.192 4.149 4.340 0.001 0.000 0.210 98 L C 2.736 179.679 176.870 0.121 0.000 1.076 98 L CA 1.585 56.494 54.840 0.115 0.000 0.749 98 L CB -0.739 41.340 42.059 0.033 0.000 0.893 98 L HN 0.376 nan 8.230 nan 0.000 0.432 99 A N -0.073 122.797 122.820 0.083 0.000 1.883 99 A HA -0.223 4.098 4.320 0.001 0.000 0.217 99 A C 2.496 180.140 177.584 0.101 0.000 1.186 99 A CA 1.887 53.968 52.037 0.073 0.000 0.624 99 A CB -0.785 18.243 19.000 0.046 0.000 0.822 99 A HN 0.423 nan 8.150 nan 0.000 0.444 100 A N -1.662 121.220 122.820 0.102 0.000 1.972 100 A HA -0.035 4.285 4.320 0.001 0.000 0.219 100 A C 2.097 179.778 177.584 0.162 0.000 1.169 100 A CA 1.331 53.424 52.037 0.093 0.000 0.635 100 A CB -0.676 18.353 19.000 0.049 0.000 0.810 100 A HN 0.623 nan 8.150 nan 0.000 0.446 101 F N 0.201 120.186 119.950 0.058 0.000 2.102 101 F HA -0.200 4.328 4.527 0.001 0.000 0.298 101 F C 2.638 178.505 175.800 0.112 0.000 1.105 101 F CA 1.381 59.443 58.000 0.105 0.000 1.239 101 F CB -0.024 39.014 39.000 0.065 0.000 0.991 101 F HN 0.131 nan 8.300 nan 0.000 0.474 102 R N 0.266 120.964 120.500 0.329 0.000 2.096 102 R HA -0.205 4.135 4.340 0.001 0.000 0.235 102 R C 2.214 178.620 176.300 0.177 0.000 1.127 102 R CA 1.589 57.802 56.100 0.188 0.000 0.968 102 R CB -0.381 29.970 30.300 0.086 0.000 0.861 102 R HN 0.261 nan 8.270 nan 0.000 0.440 103 K N 0.682 121.171 120.400 0.149 0.000 2.057 103 K HA -0.142 4.178 4.320 0.001 0.000 0.207 103 K C 2.141 178.802 176.600 0.102 0.000 1.049 103 K CA 1.310 57.655 56.287 0.097 0.000 0.931 103 K CB 0.070 32.607 32.500 0.062 0.000 0.714 103 K HN 0.070 nan 8.250 nan 0.000 0.440 104 R N 0.041 120.624 120.500 0.138 0.000 2.092 104 R HA -0.102 4.239 4.340 0.001 0.000 0.231 104 R C 2.216 178.663 176.300 0.246 0.000 1.119 104 R CA 0.890 57.046 56.100 0.093 0.000 0.970 104 R CB -0.224 30.077 30.300 0.002 0.000 0.864 104 R HN 0.133 nan 8.270 nan 0.000 0.440 105 L N 0.332 121.807 121.223 0.420 0.000 2.201 105 L HA -0.014 4.326 4.340 0.001 0.000 0.212 105 L C 2.068 179.064 176.870 0.210 0.000 1.105 105 L CA 1.407 56.482 54.840 0.393 0.000 0.775 105 L CB -0.401 41.851 42.059 0.322 0.000 0.913 105 L HN 0.092 nan 8.230 nan 0.000 0.440 106 A N -1.455 121.455 122.820 0.149 0.000 2.067 106 A HA -0.096 4.224 4.320 0.001 0.000 0.217 106 A C 2.014 179.640 177.584 0.071 0.000 1.156 106 A CA 1.066 53.158 52.037 0.091 0.000 0.683 106 A CB -0.311 18.730 19.000 0.069 0.000 0.808 106 A HN 0.512 nan 8.150 nan 0.000 0.455 107 E N -0.422 119.819 120.200 0.069 0.000 2.474 107 E HA 0.347 4.697 4.350 0.001 0.000 0.195 107 E C 0.532 177.156 176.600 0.040 0.000 1.039 107 E CA 0.078 56.498 56.400 0.034 0.000 0.881 107 E CB 0.344 30.043 29.700 -0.002 0.000 0.970 107 E HN 0.576 nan 8.360 nan 0.000 0.486 108 A N 2.141 125.016 122.820 0.092 0.000 2.302 108 A HA 0.456 4.777 4.320 0.001 0.000 0.285 108 A C -2.370 175.267 177.584 0.089 0.000 1.105 108 A CA -1.457 50.648 52.037 0.114 0.000 0.816 108 A CB 0.147 19.292 19.000 0.241 0.000 1.067 108 A HN -0.114 nan 8.150 nan 0.000 0.489 109 P HA 0.262 nan 4.420 nan 0.000 0.272 109 P C 0.851 178.189 177.300 0.063 0.000 1.223 109 P CA 0.439 63.574 63.100 0.058 0.000 0.784 109 P CB 0.734 32.464 31.700 0.050 0.000 0.923 110 A N 2.909 125.759 122.820 0.049 0.000 1.958 110 A HA -0.262 4.058 4.320 0.001 0.000 0.221 110 A C 1.768 179.381 177.584 0.047 0.000 1.178 110 A CA 2.245 54.309 52.037 0.045 0.000 0.642 110 A CB -1.357 17.664 19.000 0.034 0.000 0.816 110 A HN 0.723 nan 8.150 nan 0.000 0.453 111 D N -0.091 120.338 120.400 0.048 0.000 2.144 111 D HA -0.118 4.522 4.640 0.001 0.000 0.199 111 D C 1.887 178.223 176.300 0.060 0.000 0.984 111 D CA 1.644 55.674 54.000 0.049 0.000 0.834 111 D CB -0.858 39.970 40.800 0.046 0.000 0.955 111 D HN 0.295 nan 8.370 nan 0.000 0.465 112 V N 1.231 121.189 119.914 0.073 0.000 2.270 112 V HA -0.209 3.911 4.120 0.001 0.000 0.245 112 V C 2.920 179.061 176.094 0.077 0.000 1.043 112 V CA 1.831 64.185 62.300 0.089 0.000 1.014 112 V CB -0.768 31.134 31.823 0.132 0.000 0.645 112 V HN 0.163 nan 8.190 nan 0.000 0.447 113 R N 0.318 120.869 120.500 0.085 0.000 2.091 113 R HA -0.217 4.123 4.340 0.001 0.000 0.238 113 R C 1.889 178.211 176.300 0.036 0.000 1.136 113 R CA 2.205 58.347 56.100 0.069 0.000 0.959 113 R CB -0.424 29.922 30.300 0.076 0.000 0.856 113 R HN 0.496 nan 8.270 nan 0.000 0.437 114 D N -0.139 120.283 120.400 0.037 0.000 2.310 114 D HA -0.104 4.537 4.640 0.001 0.000 0.212 114 D C 1.452 177.768 176.300 0.026 0.000 0.965 114 D CA 0.944 54.960 54.000 0.027 0.000 0.879 114 D CB -0.011 40.806 40.800 0.029 0.000 0.921 114 D HN 0.330 nan 8.370 nan 0.000 0.510 115 R N -0.805 119.716 120.500 0.035 0.000 2.312 115 R HA 0.156 4.496 4.340 0.001 0.000 0.205 115 R C 0.224 176.543 176.300 0.032 0.000 0.904 115 R CA -0.120 56.007 56.100 0.044 0.000 1.052 115 R CB 0.469 30.811 30.300 0.070 0.000 1.014 115 R HN 0.041 nan 8.270 nan 0.000 0.503 116 C N 1.263 120.562 119.300 -0.002 0.000 2.303 116 C HA 0.456 4.916 4.460 0.001 0.000 0.326 116 C C -0.017 174.924 174.990 -0.083 0.000 1.285 116 C CA -0.113 58.873 59.018 -0.054 0.000 1.675 116 C CB 0.844 28.520 27.740 -0.107 0.000 2.289 116 C HN 0.205 nan 8.230 nan 0.000 0.512 117 T N 7.569 122.069 114.554 -0.090 0.000 2.791 117 T HA 0.416 4.766 4.350 0.001 0.000 0.288 117 T C -0.423 174.177 174.700 -0.168 0.000 0.999 117 T CA -0.146 61.898 62.100 -0.093 0.000 0.952 117 T CB 0.674 69.529 68.868 -0.022 0.000 0.938 117 T HN 0.576 nan 8.240 nan 0.000 0.444 118 L N 3.672 124.765 121.223 -0.216 0.000 2.312 118 L HA 0.711 5.052 4.340 0.001 0.000 0.281 118 L C -0.494 176.281 176.870 -0.159 0.000 1.070 118 L CA -0.797 53.877 54.840 -0.277 0.000 0.805 118 L CB 1.240 43.077 42.059 -0.369 0.000 1.174 118 L HN 0.324 nan 8.230 nan 0.000 0.434 119 V N 2.768 122.594 119.914 -0.147 0.000 2.686 119 V HA 0.243 4.364 4.120 0.001 0.000 0.306 119 V C -0.329 175.716 176.094 -0.082 0.000 1.065 119 V CA -0.764 61.484 62.300 -0.088 0.000 0.894 119 V CB 1.977 33.762 31.823 -0.063 0.000 1.004 119 V HN 0.650 nan 8.190 nan 0.000 0.424 120 Q N 2.206 121.977 119.800 -0.049 0.000 2.296 120 Q HA 0.625 4.965 4.340 0.001 0.000 0.262 120 Q C -0.037 175.950 176.000 -0.023 0.000 0.981 120 Q CA 0.420 56.203 55.803 -0.033 0.000 0.905 120 Q CB 1.471 30.200 28.738 -0.015 0.000 1.186 120 Q HN 1.096 nan 8.270 nan 0.000 0.399 121 G N 2.940 111.721 108.800 -0.030 0.000 2.466 121 G HA2 0.194 4.154 3.960 0.001 0.000 0.291 121 G HA3 0.194 4.154 3.960 0.001 0.000 0.291 121 G C -1.702 173.191 174.900 -0.012 0.000 1.460 121 G CA -0.580 44.516 45.100 -0.006 0.000 0.791 121 G HN 0.555 nan 8.290 nan 0.000 0.505 125 A N 1.099 123.985 122.820 0.111 0.000 2.893 125 A HA 0.626 4.946 4.320 0.001 0.000 0.298 125 A C -0.779 176.863 177.584 0.096 0.000 1.227 125 A CA -0.640 51.413 52.037 0.026 0.000 0.845 125 A CB -0.381 18.628 19.000 0.016 0.000 1.430 125 A HN 1.201 nan 8.150 nan 0.000 0.493 126 F N -0.256 119.684 119.950 -0.017 0.000 2.598 126 F HA 0.977 5.505 4.527 0.000 0.000 0.327 126 F C -0.075 175.766 175.800 0.068 0.000 1.057 126 F CA -1.073 56.912 58.000 -0.025 0.000 0.957 126 F CB 1.966 40.896 39.000 -0.117 0.000 1.278 126 F HN 0.753 nan 8.300 nan 0.000 0.484 127 A N 3.020 125.990 122.820 0.250 0.000 2.466 127 A HA 0.700 5.020 4.320 0.001 0.000 0.284 127 A C -1.783 176.024 177.584 0.372 0.000 1.049 127 A CA -0.573 51.651 52.037 0.311 0.000 0.760 127 A CB 0.688 19.763 19.000 0.125 0.000 1.274 127 A HN 0.843 nan 8.150 nan 0.000 0.412 128 L N 0.859 122.461 121.223 0.632 0.000 2.319 128 L HA 0.531 4.871 4.340 0.001 0.000 0.267 128 L C -0.022 176.981 176.870 0.223 0.000 1.011 128 L CA -0.908 54.164 54.840 0.386 0.000 0.818 128 L CB 1.988 44.325 42.059 0.464 0.000 1.316 128 L HN 0.734 nan 8.230 nan 0.000 0.432 129 D N 1.524 121.999 120.400 0.125 0.000 3.038 129 D HA 0.166 4.806 4.640 0.001 0.000 0.243 129 D C -0.421 175.880 176.300 0.002 0.000 1.245 129 D CA 0.323 54.346 54.000 0.039 0.000 0.871 129 D CB 0.008 40.820 40.800 0.021 0.000 1.089 129 D HN 0.365 nan 8.370 nan 0.000 0.464 130 K N -0.112 120.299 120.400 0.019 0.000 2.562 130 K HA 0.411 4.731 4.320 0.001 0.000 0.267 130 K C -1.019 175.497 176.600 -0.139 0.000 0.938 130 K CA -0.784 55.417 56.287 -0.144 0.000 0.840 130 K CB 1.545 33.895 32.500 -0.251 0.000 1.390 130 K HN -0.106 nan 8.250 nan 0.000 0.428 131 R N 1.890 122.201 120.500 -0.314 0.000 2.873 131 R HA 0.597 4.937 4.340 0.001 0.000 0.264 131 R C -1.008 175.029 176.300 -0.439 0.000 1.026 131 R CA -0.751 55.252 56.100 -0.160 0.000 1.002 131 R CB 1.141 31.398 30.300 -0.071 0.000 1.174 131 R HN 0.354 nan 8.270 nan 0.000 0.488 132 F N -1.853 118.124 119.950 0.045 0.000 2.588 132 F HA 0.326 4.854 4.527 0.001 0.000 0.310 132 F C 1.182 176.978 175.800 -0.007 0.000 1.082 132 F CA -0.828 57.176 58.000 0.007 0.000 0.929 132 F CB 2.062 41.066 39.000 0.006 0.000 1.254 132 F HN 0.697 nan 8.300 nan 0.000 0.455 133 G N 0.129 109.005 108.800 0.127 0.000 2.511 133 G HA2 0.165 4.126 3.960 0.001 0.000 0.217 133 G HA3 0.165 4.126 3.960 0.001 0.000 0.217 133 G C 0.042 174.967 174.900 0.042 0.000 1.133 133 G CA 0.587 45.716 45.100 0.049 0.000 0.792 133 G HN 0.492 nan 8.290 nan 0.000 0.539 134 T N -0.160 114.416 114.554 0.037 0.000 2.971 134 T HA 0.524 4.874 4.350 0.001 0.000 0.304 134 T C -1.198 173.487 174.700 -0.026 0.000 1.038 134 T CA -0.409 61.674 62.100 -0.028 0.000 1.007 134 T CB 2.761 71.498 68.868 -0.219 0.000 1.055 134 T HN -0.098 nan 8.240 nan 0.000 0.451 135 V N 3.542 123.485 119.914 0.048 0.000 2.588 135 V HA 0.783 4.903 4.120 0.001 0.000 0.304 135 V C -0.199 176.007 176.094 0.187 0.000 1.042 135 V CA -0.863 61.448 62.300 0.018 0.000 0.877 135 V CB 1.771 33.587 31.823 -0.011 0.000 0.996 135 V HN 0.846 nan 8.190 nan 0.000 0.425 136 V N 3.273 123.216 119.914 0.049 0.000 2.823 136 V HA 0.823 4.944 4.120 0.001 0.000 0.312 136 V C -0.808 175.326 176.094 0.068 0.000 1.072 136 V CA -0.761 61.559 62.300 0.032 0.000 0.937 136 V CB 2.043 33.668 31.823 -0.329 0.000 1.013 136 V HN 0.810 nan 8.190 nan 0.000 0.430 137 I N 2.208 122.859 120.570 0.136 0.000 2.656 137 I HA 0.620 4.790 4.170 0.001 0.000 0.292 137 I C -0.246 175.998 176.117 0.212 0.000 1.144 137 I CA -0.138 61.252 61.300 0.149 0.000 1.038 137 I CB 2.396 40.546 38.000 0.251 0.000 1.244 137 I HN 0.935 nan 8.210 nan 0.000 0.420 138 S N 3.245 119.047 115.700 0.171 0.000 2.616 138 S HA 0.195 4.666 4.470 0.001 0.000 0.277 138 S C 1.150 175.857 174.600 0.179 0.000 1.234 138 S CA 0.246 58.593 58.200 0.246 0.000 1.028 138 S CB 1.736 65.041 63.200 0.175 0.000 0.988 138 S HN 0.781 nan 8.310 nan 0.000 0.522 139 S N 3.429 119.235 115.700 0.176 0.000 2.372 139 S HA -0.135 4.335 4.470 0.001 0.000 0.227 139 S C 1.969 176.617 174.600 0.079 0.000 1.044 139 S CA 2.257 60.521 58.200 0.106 0.000 1.050 139 S CB -1.164 62.081 63.200 0.075 0.000 0.901 139 S HN 0.947 nan 8.310 nan 0.000 0.447 140 G N -0.025 108.820 108.800 0.074 0.000 2.442 140 G HA2 -0.158 3.803 3.960 0.001 0.000 0.219 140 G HA3 -0.158 3.803 3.960 0.001 0.000 0.219 140 G C 1.639 176.561 174.900 0.036 0.000 1.141 140 G CA 1.248 46.377 45.100 0.049 0.000 0.763 140 G HN 0.604 nan 8.290 nan 0.000 0.554 141 S N 0.098 115.826 115.700 0.047 0.000 2.348 141 S HA 0.006 4.477 4.470 0.001 0.000 0.219 141 S C 2.190 176.816 174.600 0.044 0.000 1.033 141 S CA 0.725 58.947 58.200 0.036 0.000 0.974 141 S CB -0.232 62.993 63.200 0.041 0.000 0.868 141 S HN 0.390 nan 8.310 nan 0.000 0.459 142 I N 2.296 122.908 120.570 0.069 0.000 2.286 142 I HA -0.191 3.979 4.170 0.001 0.000 0.248 142 I C 1.655 177.803 176.117 0.052 0.000 1.115 142 I CA 1.222 62.566 61.300 0.073 0.000 1.392 142 I CB -0.157 37.912 38.000 0.114 0.000 1.065 142 I HN 0.210 nan 8.210 nan 0.000 0.418 143 N N 0.950 119.681 118.700 0.050 0.000 2.520 143 N HA -0.169 4.572 4.740 0.001 0.000 0.185 143 N C 1.275 176.803 175.510 0.030 0.000 1.068 143 N CA 0.936 54.011 53.050 0.042 0.000 0.911 143 N CB -0.079 38.434 38.487 0.043 0.000 0.961 143 N HN 0.580 nan 8.380 nan 0.000 0.446 144 E N 0.095 120.308 120.200 0.022 0.000 2.427 144 E HA 0.064 4.415 4.350 0.001 0.000 0.196 144 E C 0.087 176.692 176.600 0.008 0.000 1.028 144 E CA 0.198 56.604 56.400 0.010 0.000 0.864 144 E CB 0.327 30.024 29.700 -0.004 0.000 0.813 144 E HN 0.277 nan 8.360 nan 0.000 0.514 145 L N 2.361 123.589 121.223 0.009 0.000 2.309 145 L HA 0.174 4.515 4.340 0.001 0.000 0.282 145 L C 0.247 177.117 176.870 -0.001 0.000 1.036 145 L CA -1.101 53.737 54.840 -0.003 0.000 0.806 145 L CB 0.889 42.937 42.059 -0.020 0.000 1.220 145 L HN 0.017 nan 8.230 nan 0.000 0.429 146 D N 0.901 121.300 120.400 -0.002 0.000 2.393 146 D HA -0.053 4.588 4.640 0.001 0.000 0.246 146 D C 0.819 177.118 176.300 -0.001 0.000 1.275 146 D CA -0.351 53.651 54.000 0.004 0.000 0.979 146 D CB 0.660 41.463 40.800 0.005 0.000 1.101 146 D HN 0.606 nan 8.370 nan 0.000 0.505 147 E N -0.616 119.592 120.200 0.013 0.000 2.058 147 E HA -0.247 4.104 4.350 0.001 0.000 0.194 147 E C 1.973 178.578 176.600 0.008 0.000 0.997 147 E CA 1.329 57.744 56.400 0.024 0.000 0.801 147 E CB -0.304 29.420 29.700 0.039 0.000 0.746 147 E HN 0.554 nan 8.360 nan 0.000 0.450 148 A N 1.106 123.929 122.820 0.004 0.000 1.930 148 A HA -0.189 4.131 4.320 0.001 0.000 0.217 148 A C 1.791 179.359 177.584 -0.027 0.000 1.175 148 A CA 1.777 53.813 52.037 -0.001 0.000 0.627 148 A CB -0.375 18.628 19.000 0.004 0.000 0.815 148 A HN 0.239 nan 8.150 nan 0.000 0.443 149 D N -0.536 119.843 120.400 -0.036 0.000 2.183 149 D HA -0.074 4.566 4.640 0.001 0.000 0.203 149 D C 2.194 178.420 176.300 -0.124 0.000 0.969 149 D CA 0.788 54.756 54.000 -0.053 0.000 0.842 149 D CB -0.312 40.470 40.800 -0.030 0.000 0.957 149 D HN 0.426 nan 8.370 nan 0.000 0.484 150 R N 0.482 120.876 120.500 -0.177 0.000 2.081 150 R HA -0.016 4.324 4.340 0.001 0.000 0.235 150 R C 2.351 178.216 176.300 -0.724 0.000 1.131 150 R CA 0.762 56.594 56.100 -0.448 0.000 0.960 150 R CB -0.107 29.998 30.300 -0.325 0.000 0.856 150 R HN 0.164 nan 8.270 nan 0.000 0.436 151 R N -0.142 120.193 120.500 -0.275 0.000 2.091 151 R HA -0.127 4.213 4.340 0.001 0.000 0.238 151 R C 2.427 178.696 176.300 -0.051 0.000 1.136 151 R CA 1.543 57.612 56.100 -0.051 0.000 0.959 151 R CB -0.580 29.750 30.300 0.050 0.000 0.856 151 R HN 0.357 nan 8.270 nan 0.000 0.437 152 G N 1.225 109.978 108.800 -0.078 0.000 2.422 152 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 152 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 152 G C 1.351 176.213 174.900 -0.063 0.000 1.146 152 G CA 0.474 45.543 45.100 -0.052 0.000 0.769 152 G HN 0.218 nan 8.290 nan 0.000 0.547 153 L N -0.255 120.901 121.223 -0.111 0.000 1.989 153 L HA -0.082 4.259 4.340 0.001 0.000 0.211 153 L C 2.636 179.535 176.870 0.048 0.000 1.071 153 L CA 1.728 56.543 54.840 -0.041 0.000 0.749 153 L CB -0.820 41.173 42.059 -0.110 0.000 0.890 153 L HN 0.279 nan 8.230 nan 0.000 0.431 154 Y N 0.238 120.629 120.300 0.152 0.000 2.181 154 Y HA -0.108 4.442 4.550 0.001 0.000 0.288 154 Y C 2.664 178.707 175.900 0.237 0.000 1.146 154 Y CA 0.918 59.174 58.100 0.259 0.000 1.164 154 Y CB -1.689 36.965 38.460 0.324 0.000 0.982 154 Y HN 0.331 nan 8.280 nan 0.000 0.515 155 A N -0.528 122.437 122.820 0.241 0.000 1.898 155 A HA -0.156 4.164 4.320 0.001 0.000 0.216 155 A C 2.495 180.079 177.584 -0.001 0.000 1.181 155 A CA 1.865 53.960 52.037 0.097 0.000 0.620 155 A CB -1.049 17.977 19.000 0.042 0.000 0.819 155 A HN 0.390 nan 8.150 nan 0.000 0.442 156 S N -0.276 115.362 115.700 -0.104 0.000 2.359 156 S HA -0.160 4.310 4.470 0.001 0.000 0.224 156 S C 1.928 176.421 174.600 -0.179 0.000 1.035 156 S CA 1.548 59.534 58.200 -0.357 0.000 1.018 156 S CB -0.592 62.084 63.200 -0.873 0.000 0.876 156 S HN 0.349 nan 8.310 nan 0.000 0.448 157 V N 2.285 122.176 119.914 -0.039 0.000 2.287 157 V HA -0.236 3.884 4.120 0.001 0.000 0.248 157 V C 2.539 178.720 176.094 0.144 0.000 1.053 157 V CA 2.090 64.404 62.300 0.023 0.000 1.027 157 V CB -0.736 30.816 31.823 -0.452 0.000 0.646 157 V HN 0.429 nan 8.190 nan 0.000 0.447 158 R N 0.204 120.811 120.500 0.178 0.000 2.113 158 R HA -0.236 4.105 4.340 0.001 0.000 0.244 158 R C 2.148 178.452 176.300 0.007 0.000 1.142 158 R CA 2.071 58.189 56.100 0.030 0.000 0.953 158 R CB -0.288 29.935 30.300 -0.129 0.000 0.860 158 R HN 0.494 nan 8.270 nan 0.000 0.438 159 E N -0.349 119.845 120.200 -0.009 0.000 2.409 159 E HA -0.143 4.208 4.350 0.001 0.000 0.198 159 E C 0.926 177.415 176.600 -0.184 0.000 1.024 159 E CA 1.075 57.409 56.400 -0.110 0.000 0.861 159 E CB -0.041 29.554 29.700 -0.175 0.000 0.788 159 E HN 0.625 nan 8.360 nan 0.000 0.521 160 H N -1.176 117.923 119.070 0.047 0.000 2.755 160 H HA 0.281 4.838 4.556 0.001 0.000 0.273 160 H C 0.125 175.576 175.328 0.205 0.000 1.055 160 H CA -0.154 55.998 56.048 0.173 0.000 1.191 160 H CB 0.565 30.514 29.762 0.313 0.000 1.536 160 H HN -0.088 nan 8.280 nan 0.000 0.529 161 L N 1.540 122.885 121.223 0.204 0.000 2.305 161 L HA 0.185 4.525 4.340 0.001 0.000 0.281 161 L C 0.388 177.310 176.870 0.086 0.000 1.085 161 L CA -0.237 54.703 54.840 0.167 0.000 0.813 161 L CB 1.396 43.552 42.059 0.161 0.000 1.157 161 L HN 0.242 nan 8.230 nan 0.000 0.436 162 E N 4.321 124.565 120.200 0.073 0.000 2.392 162 E HA 0.130 4.480 4.350 0.001 0.000 0.259 162 E C -2.123 174.490 176.600 0.021 0.000 1.108 162 E CA -1.613 54.799 56.400 0.019 0.000 0.916 162 E CB 0.420 30.120 29.700 -0.001 0.000 0.989 162 E HN 0.333 nan 8.360 nan 0.000 0.432 163 P HA -0.093 nan 4.420 nan 0.000 0.260 163 P C 0.461 177.769 177.300 0.013 0.000 1.172 163 P CA 0.992 64.093 63.100 0.002 0.000 0.760 163 P CB 0.255 31.949 31.700 -0.010 0.000 0.773 164 G N 2.169 110.983 108.800 0.024 0.000 2.184 164 G HA2 -0.195 3.766 3.960 0.001 0.000 0.264 164 G HA3 -0.195 3.766 3.960 0.001 0.000 0.264 164 G C 0.599 175.529 174.900 0.050 0.000 0.975 164 G CA -0.044 45.076 45.100 0.032 0.000 0.642 164 G HN 0.906 nan 8.290 nan 0.000 0.536 165 G N 0.161 109.000 108.800 0.065 0.000 2.544 165 G HA2 0.528 4.488 3.960 0.001 0.000 0.242 165 G HA3 0.528 4.488 3.960 0.001 0.000 0.242 165 G C 0.218 175.199 174.900 0.134 0.000 1.247 165 G CA 0.387 45.540 45.100 0.088 0.000 0.840 165 G HN 0.991 nan 8.290 nan 0.000 0.578 166 K N -0.020 120.460 120.400 0.134 0.000 2.259 166 K HA 0.580 4.901 4.320 0.001 0.000 0.252 166 K C -1.694 175.062 176.600 0.261 0.000 0.936 166 K CA -0.995 55.401 56.287 0.182 0.000 0.810 166 K CB 2.313 34.884 32.500 0.118 0.000 1.143 166 K HN 0.220 nan 8.250 nan 0.000 0.427 167 F N 4.344 124.344 119.950 0.083 0.000 2.388 167 F HA 0.359 4.886 4.527 0.000 0.000 0.358 167 F C -1.237 174.578 175.800 0.025 0.000 1.122 167 F CA -1.827 56.189 58.000 0.027 0.000 1.056 167 F CB 0.648 39.590 39.000 -0.097 0.000 1.155 167 F HN 0.369 nan 8.300 nan 0.000 0.461 168 L N 7.373 128.674 121.223 0.129 0.000 2.322 168 L HA 0.522 4.863 4.340 0.001 0.000 0.281 168 L C -0.936 175.967 176.870 0.056 0.000 1.014 168 L CA -0.854 54.033 54.840 0.077 0.000 0.815 168 L CB 1.378 43.649 42.059 0.353 0.000 1.247 168 L HN 0.484 nan 8.230 nan 0.000 0.421 169 L N 2.172 123.363 121.223 -0.054 0.000 2.386 169 L HA 0.559 4.899 4.340 0.001 0.000 0.271 169 L C 0.310 177.227 176.870 0.078 0.000 0.993 169 L CA -0.325 54.525 54.840 0.018 0.000 0.819 169 L CB 2.074 43.979 42.059 -0.257 0.000 1.294 169 L HN 0.645 nan 8.230 nan 0.000 0.414 170 S N 2.542 118.386 115.700 0.239 0.000 2.565 170 S HA 0.921 5.391 4.470 0.001 0.000 0.290 170 S C -0.670 173.989 174.600 0.099 0.000 1.150 170 S CA -0.692 57.583 58.200 0.125 0.000 1.058 170 S CB 1.000 64.329 63.200 0.214 0.000 1.032 170 S HN 0.514 nan 8.310 nan 0.000 0.510 171 L N 2.132 123.371 121.223 0.027 0.000 2.476 171 L HA 0.649 4.990 4.340 0.001 0.000 0.269 171 L C 0.450 177.284 176.870 -0.060 0.000 0.965 171 L CA -0.966 53.873 54.840 -0.002 0.000 0.845 171 L CB 1.759 43.812 42.059 -0.009 0.000 1.259 171 L HN 0.963 nan 8.230 nan 0.000 0.403 175 E N 0.565 120.750 120.200 -0.025 0.000 2.085 175 E HA -0.142 4.208 4.350 0.001 0.000 0.194 175 E C 2.123 178.715 176.600 -0.014 0.000 0.994 175 E CA 1.610 57.998 56.400 -0.021 0.000 0.801 175 E CB -0.476 29.214 29.700 -0.018 0.000 0.743 175 E HN 0.743 nan 8.360 nan 0.000 0.453 176 A N 0.913 123.728 122.820 -0.008 0.000 1.933 176 A HA -0.078 4.242 4.320 0.001 0.000 0.218 176 A C 2.312 179.896 177.584 -0.000 0.000 1.175 176 A CA 1.681 53.717 52.037 -0.000 0.000 0.628 176 A CB -0.559 18.445 19.000 0.006 0.000 0.814 176 A HN 0.394 nan 8.150 nan 0.000 0.444 177 A N -0.531 122.286 122.820 -0.006 0.000 1.968 177 A HA -0.102 4.219 4.320 0.001 0.000 0.217 177 A C 2.008 179.584 177.584 -0.013 0.000 1.169 177 A CA 1.592 53.625 52.037 -0.008 0.000 0.638 177 A CB -0.387 18.606 19.000 -0.013 0.000 0.812 177 A HN 0.667 nan 8.150 nan 0.000 0.446 178 E N 0.306 120.495 120.200 -0.019 0.000 2.112 178 E HA -0.023 4.327 4.350 0.001 0.000 0.190 178 E C 0.227 176.819 176.600 -0.014 0.000 0.979 178 E CA 0.456 56.843 56.400 -0.022 0.000 0.814 178 E CB 0.044 29.726 29.700 -0.030 0.000 0.762 178 E HN 0.484 nan 8.360 nan 0.000 0.460 179 S N 1.809 117.503 115.700 -0.010 0.000 2.572 179 S HA 0.035 4.505 4.470 0.001 0.000 0.279 179 S C -0.163 174.435 174.600 -0.002 0.000 1.341 179 S CA -0.326 57.871 58.200 -0.006 0.000 1.043 179 S CB 0.971 64.169 63.200 -0.004 0.000 0.887 179 S HN 0.175 nan 8.310 nan 0.000 0.516 180 E N 3.676 123.874 120.200 -0.003 0.000 2.366 180 E HA 0.118 4.469 4.350 0.001 0.000 0.266 180 E C -1.921 174.681 176.600 0.003 0.000 1.015 180 E CA -1.558 54.842 56.400 -0.001 0.000 0.906 180 E CB 0.133 29.831 29.700 -0.004 0.000 0.979 180 E HN 0.364 nan 8.360 nan 0.000 0.443 181 P HA 0.014 nan 4.420 nan 0.000 0.266 181 P C -0.312 176.992 177.300 0.005 0.000 1.195 181 P CA -0.321 62.789 63.100 0.017 0.000 0.768 181 P CB 0.553 32.274 31.700 0.035 0.000 0.838 182 L N 2.539 123.758 121.223 -0.007 0.000 2.385 182 L HA 0.191 4.531 4.340 0.001 0.000 0.281 182 L C 1.082 177.936 176.870 -0.027 0.000 1.106 182 L CA 0.315 55.142 54.840 -0.020 0.000 0.856 182 L CB -1.030 41.009 42.059 -0.033 0.000 1.186 182 L HN 0.548 nan 8.230 nan 0.000 0.453 183 E N 3.221 123.417 120.200 -0.008 0.000 2.229 183 E HA 0.496 4.846 4.350 0.001 0.000 0.283 183 E C 0.109 176.711 176.600 0.004 0.000 1.030 183 E CA -0.290 56.115 56.400 0.008 0.000 0.836 183 E CB 0.679 30.396 29.700 0.028 0.000 1.068 183 E HN 0.699 nan 8.360 nan 0.000 0.401 199 H N 1.321 120.398 119.070 0.013 0.000 2.495 199 H HA 0.875 5.431 4.556 0.001 0.000 0.348 199 H C -0.967 174.374 175.328 0.022 0.000 1.113 199 H CA -0.959 55.096 56.048 0.013 0.000 1.195 199 H CB 2.253 32.022 29.762 0.011 0.000 1.521 199 H HN 0.247 nan 8.280 nan 0.000 0.509 200 V N 3.487 123.478 119.914 0.128 0.000 2.540 200 V HA 0.517 4.637 4.120 0.001 0.000 0.302 200 V C -0.166 175.984 176.094 0.093 0.000 1.035 200 V CA -0.798 61.563 62.300 0.103 0.000 0.873 200 V CB 1.577 33.444 31.823 0.072 0.000 0.992 200 V HN 0.737 nan 8.190 nan 0.000 0.428 201 R N 2.097 122.676 120.500 0.132 0.000 2.750 201 R HA 0.611 4.951 4.340 0.001 0.000 0.281 201 R C -1.009 175.464 176.300 0.288 0.000 0.972 201 R CA -0.792 55.386 56.100 0.130 0.000 0.912 201 R CB 2.270 32.621 30.300 0.086 0.000 1.187 201 R HN 0.773 nan 8.270 nan 0.000 0.464 202 H N 2.643 121.723 119.070 0.016 0.000 2.595 202 H HA 0.304 4.860 4.556 0.001 0.000 0.313 202 H C -0.549 174.786 175.328 0.011 0.000 1.023 202 H CA -0.705 55.351 56.048 0.013 0.000 1.218 202 H CB 1.248 31.018 29.762 0.012 0.000 1.403 202 H HN 0.111 nan 8.280 nan 0.000 0.477 203 L N 5.071 126.350 121.223 0.094 0.000 2.307 203 L HA 0.363 4.703 4.340 0.001 0.000 0.282 203 L C -1.945 174.947 176.870 0.036 0.000 1.051 203 L CA -2.189 52.683 54.840 0.053 0.000 0.804 203 L CB 0.557 42.635 42.059 0.033 0.000 1.197 203 L HN 0.421 nan 8.230 nan 0.000 0.431 204 P HA 0.245 nan 4.420 nan 0.000 0.271 204 P C -0.219 177.091 177.300 0.016 0.000 1.216 204 P CA -0.191 62.922 63.100 0.022 0.000 0.776 204 P CB 1.531 33.242 31.700 0.018 0.000 0.881 205 A N 1.973 124.801 122.820 0.013 0.000 1.921 205 A HA 0.229 4.549 4.320 0.001 0.000 0.202 205 A C 0.286 177.882 177.584 0.019 0.000 1.721 205 A CA 0.356 52.402 52.037 0.015 0.000 1.025 205 A CB 0.046 19.053 19.000 0.012 0.000 1.060 205 A HN 0.566 nan 8.150 nan 0.000 0.535 206 E N 0.069 120.279 120.200 0.016 0.000 2.308 206 E HA 0.509 4.860 4.350 0.001 0.000 0.275 206 E C -1.523 175.085 176.600 0.014 0.000 0.890 206 E CA -0.365 56.045 56.400 0.017 0.000 0.754 206 E CB 1.707 31.419 29.700 0.020 0.000 1.207 206 E HN 0.444 nan 8.360 nan 0.000 0.426 207 E N 2.453 122.662 120.200 0.014 0.000 2.355 207 E HA 0.530 4.881 4.350 0.001 0.000 0.261 207 E C -0.721 175.887 176.600 0.013 0.000 0.943 207 E CA -0.959 55.449 56.400 0.013 0.000 0.806 207 E CB 2.036 31.742 29.700 0.011 0.000 1.286 207 E HN 0.383 nan 8.360 nan 0.000 0.424 208 I N 1.623 122.200 120.570 0.011 0.000 2.378 208 I HA 0.145 4.315 4.170 0.001 0.000 0.291 208 I C -0.331 175.795 176.117 0.015 0.000 0.992 208 I CA -0.502 60.805 61.300 0.011 0.000 1.154 208 I CB 1.640 39.642 38.000 0.002 0.000 1.315 208 I HN 0.299 nan 8.210 nan 0.000 0.448 209 Q N 7.101 126.917 119.800 0.027 0.000 2.314 209 Q HA 0.206 4.546 4.340 0.001 0.000 0.257 209 Q C -0.725 175.300 176.000 0.041 0.000 0.975 209 Q CA -0.150 55.673 55.803 0.033 0.000 0.933 209 Q CB 1.110 29.878 28.738 0.050 0.000 1.195 209 Q HN 0.572 nan 8.270 nan 0.000 0.426 210 E N 5.556 125.771 120.200 0.024 0.000 2.158 210 E HA 0.378 4.729 4.350 0.001 0.000 0.271 210 E C -0.999 175.608 176.600 0.011 0.000 0.911 210 E CA -0.681 55.733 56.400 0.023 0.000 0.767 210 E CB 0.939 30.647 29.700 0.013 0.000 1.120 210 E HN 0.698 nan 8.360 nan 0.000 0.405 211 I N 0.660 121.241 120.570 0.017 0.000 2.530 211 I HA 0.580 4.751 4.170 0.001 0.000 0.297 211 I C -0.811 175.284 176.117 -0.038 0.000 1.011 211 I CA -0.649 60.623 61.300 -0.046 0.000 1.107 211 I CB 2.378 40.304 38.000 -0.124 0.000 1.285 211 I HN 0.177 nan 8.210 nan 0.000 0.436 212 T N 6.860 121.380 114.554 -0.057 0.000 2.847 212 T HA 0.617 4.967 4.350 0.001 0.000 0.291 212 T C -0.361 174.311 174.700 -0.047 0.000 0.998 212 T CA -0.240 61.858 62.100 -0.003 0.000 0.967 212 T CB 0.992 69.906 68.868 0.078 0.000 0.954 212 T HN 0.435 nan 8.240 nan 0.000 0.441 213 I N 4.300 124.826 120.570 -0.073 0.000 2.474 213 I HA 0.614 4.784 4.170 0.001 0.000 0.294 213 I C -0.203 175.886 176.117 -0.046 0.000 1.005 213 I CA -0.957 60.254 61.300 -0.148 0.000 1.113 213 I CB 1.549 39.386 38.000 -0.273 0.000 1.289 213 I HN 0.808 nan 8.210 nan 0.000 0.436 214 H N 4.647 123.645 119.070 -0.120 0.000 3.016 214 H HA 0.639 5.195 4.556 0.001 0.000 0.362 214 H C -3.011 172.197 175.328 -0.200 0.000 1.233 214 H CA -2.061 53.849 56.048 -0.231 0.000 1.124 214 H CB 0.833 30.515 29.762 -0.132 0.000 1.850 214 H HN 0.261 nan 8.280 nan 0.000 0.549 215 P HA 0.153 nan 4.420 nan 0.000 0.271 215 P C 0.394 177.788 177.300 0.156 0.000 1.218 215 P CA -0.094 62.956 63.100 -0.083 0.000 0.780 215 P CB 1.221 32.867 31.700 -0.091 0.000 0.901 216 A N 1.910 124.774 122.820 0.074 0.000 2.066 216 A HA -0.155 4.166 4.320 0.001 0.000 0.218 216 A C 1.930 179.632 177.584 0.196 0.000 1.157 216 A CA 1.388 53.503 52.037 0.131 0.000 0.670 216 A CB -0.779 18.244 19.000 0.039 0.000 0.804 216 A HN 0.640 nan 8.150 nan 0.000 0.453 217 D N -0.440 120.075 120.400 0.191 0.000 2.088 217 D HA 0.106 4.746 4.640 0.001 0.000 0.196 217 D C 0.930 177.348 176.300 0.197 0.000 0.983 217 D CA 2.108 56.208 54.000 0.167 0.000 0.846 217 D CB -0.164 40.719 40.800 0.138 0.000 0.992 217 D HN 0.792 nan 8.370 nan 0.000 0.448 222 P HA 0.365 nan 4.420 nan 0.000 0.275 222 P C -0.797 176.587 177.300 0.140 0.000 1.228 222 P CA -0.378 62.779 63.100 0.095 0.000 0.786 222 P CB 0.364 32.099 31.700 0.058 0.000 0.927 223 F N 3.259 123.222 119.950 0.021 0.000 2.334 223 F HA 0.260 4.787 4.527 0.000 0.000 0.365 223 F C 0.221 176.043 175.800 0.038 0.000 1.124 223 F CA -0.849 57.169 58.000 0.031 0.000 1.166 223 F CB 0.523 39.535 39.000 0.020 0.000 1.355 223 F HN 0.194 nan 8.300 nan 0.000 0.532 224 V N 5.051 124.835 119.914 -0.216 0.000 2.406 224 V HA 0.573 4.694 4.120 0.001 0.000 0.272 224 V C -0.610 175.364 176.094 -0.201 0.000 1.043 224 V CA -0.642 61.581 62.300 -0.129 0.000 0.915 224 V CB 0.859 32.640 31.823 -0.070 0.000 0.988 224 V HN 0.365 nan 8.190 nan 0.000 0.466 225 V N 5.148 125.032 119.914 -0.050 0.000 2.350 225 V HA 0.338 4.459 4.120 0.001 0.000 0.276 225 V C 0.243 176.365 176.094 0.046 0.000 1.028 225 V CA -0.263 62.046 62.300 0.015 0.000 0.860 225 V CB 0.958 32.851 31.823 0.116 0.000 0.990 225 V HN 1.084 nan 8.190 nan 0.000 0.453 226 C N 4.567 123.893 119.300 0.044 0.000 2.295 226 C HA 0.772 5.232 4.460 0.001 0.000 0.331 226 C C 0.839 175.872 174.990 0.071 0.000 1.280 226 C CA -0.496 58.572 59.018 0.083 0.000 1.746 226 C CB 0.466 28.299 27.740 0.154 0.000 2.328 226 C HN 0.978 nan 8.230 nan 0.000 0.521 227 T N 0.032 114.654 114.554 0.114 0.000 2.924 227 T HA 0.768 5.118 4.350 0.001 0.000 0.291 227 T C -1.162 173.672 174.700 0.223 0.000 1.045 227 T CA -0.459 61.711 62.100 0.116 0.000 1.015 227 T CB 1.861 70.785 68.868 0.094 0.000 1.103 227 T HN 0.856 nan 8.240 nan 0.000 0.496 228 H N -0.502 118.617 119.070 0.082 0.000 3.094 228 H HA 0.564 5.120 4.556 0.001 0.000 0.346 228 H C -1.373 174.023 175.328 0.112 0.000 1.238 228 H CA -0.639 55.499 56.048 0.150 0.000 1.209 228 H CB 1.633 31.565 29.762 0.283 0.000 1.911 228 H HN 0.726 nan 8.280 nan 0.000 0.540 229 R N 2.938 123.169 120.500 -0.447 0.000 2.534 229 R HA 0.569 4.909 4.340 0.001 0.000 0.301 229 R C -0.766 175.369 176.300 -0.275 0.000 0.961 229 R CA -1.023 54.939 56.100 -0.229 0.000 0.871 229 R CB 2.247 32.460 30.300 -0.144 0.000 1.170 229 R HN 0.778 nan 8.270 nan 0.000 0.446 230 R N 0.886 121.378 120.500 -0.013 0.000 2.774 230 R HA 0.428 4.769 4.340 0.001 0.000 0.272 230 R C -0.898 175.428 176.300 0.044 0.000 1.000 230 R CA -1.140 54.994 56.100 0.058 0.000 0.906 230 R CB 1.655 32.081 30.300 0.210 0.000 1.227 230 R HN 0.412 nan 8.270 nan 0.000 0.468 231 R N 1.490 122.013 120.500 0.038 0.000 2.570 231 R HA 0.137 4.477 4.340 0.001 0.000 0.277 231 R C -1.099 175.223 176.300 0.037 0.000 1.039 231 R CA -0.179 55.939 56.100 0.031 0.000 1.065 231 R CB 0.460 30.776 30.300 0.028 0.000 0.964 231 R HN 0.560 nan 8.270 nan 0.000 0.428 232 L N 6.296 127.537 121.223 0.029 0.000 2.415 232 L HA 0.355 4.695 4.340 0.001 0.000 0.268 232 L C -1.362 175.521 176.870 0.022 0.000 0.984 232 L CA -0.321 54.535 54.840 0.026 0.000 0.853 232 L CB 1.554 43.626 42.059 0.021 0.000 1.215 232 L HN 0.602 nan 8.230 nan 0.000 0.419 233 L N 4.160 125.399 121.223 0.026 0.000 2.371 233 L HA 0.642 4.982 4.340 0.001 0.000 0.272 233 L C 0.814 177.694 176.870 0.017 0.000 1.124 233 L CA -0.387 54.470 54.840 0.028 0.000 0.816 233 L CB 1.256 43.341 42.059 0.043 0.000 1.129 233 L HN 0.749 nan 8.230 nan 0.000 0.448 234 A N 4.368 127.197 122.820 0.015 0.000 2.488 234 A HA 0.288 4.608 4.320 0.001 0.000 0.249 234 A C -1.599 175.988 177.584 0.004 0.000 1.083 234 A CA -1.032 51.008 52.037 0.006 0.000 0.768 234 A CB -0.002 19.002 19.000 0.007 0.000 1.017 234 A HN 0.624 nan 8.150 nan 0.000 0.496 235 P HA -0.176 nan 4.420 nan 0.000 0.216 235 P C 0.569 177.862 177.300 -0.011 0.000 1.150 235 P CA 1.493 64.584 63.100 -0.014 0.000 0.843 235 P CB 0.179 31.862 31.700 -0.028 0.000 0.787 236 D N -1.232 119.163 120.400 -0.008 0.000 2.219 236 D HA -0.160 4.480 4.640 0.001 0.000 0.205 236 D C 2.025 178.326 176.300 0.002 0.000 0.970 236 D CA 0.993 54.989 54.000 -0.005 0.000 0.851 236 D CB -0.441 40.358 40.800 -0.002 0.000 0.943 236 D HN 0.185 nan 8.370 nan 0.000 0.488 237 Q N 0.743 120.550 119.800 0.011 0.000 2.046 237 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 237 Q C 1.991 178.011 176.000 0.033 0.000 0.975 237 Q CA 1.217 57.034 55.803 0.024 0.000 0.836 237 Q CB -0.354 28.403 28.738 0.032 0.000 0.896 237 Q HN 0.084 nan 8.270 nan 0.000 0.428 238 V N -0.232 119.702 119.914 0.034 0.000 2.343 238 V HA -0.232 3.888 4.120 0.001 0.000 0.247 238 V C 2.328 178.397 176.094 -0.042 0.000 1.051 238 V CA 1.533 63.859 62.300 0.043 0.000 1.036 238 V CB -0.637 31.217 31.823 0.052 0.000 0.654 238 V HN 0.267 nan 8.190 nan 0.000 0.451 239 V N 0.037 119.924 119.914 -0.046 0.000 2.287 239 V HA -0.314 3.806 4.120 0.001 0.000 0.248 239 V C 2.628 178.691 176.094 -0.052 0.000 1.053 239 V CA 2.304 64.566 62.300 -0.064 0.000 1.027 239 V CB -0.788 31.011 31.823 -0.040 0.000 0.646 239 V HN 0.490 nan 8.190 nan 0.000 0.447 240 R N -0.299 120.188 120.500 -0.021 0.000 2.091 240 R HA -0.204 4.137 4.340 0.001 0.000 0.238 240 R C 2.287 178.582 176.300 -0.009 0.000 1.136 240 R CA 1.856 57.953 56.100 -0.005 0.000 0.959 240 R CB -0.342 29.965 30.300 0.012 0.000 0.856 240 R HN 0.646 nan 8.270 nan 0.000 0.437 241 E N 0.626 120.817 120.200 -0.014 0.000 2.072 241 E HA -0.151 4.200 4.350 0.001 0.000 0.191 241 E C 2.119 178.593 176.600 -0.210 0.000 0.985 241 E CA 0.874 57.269 56.400 -0.008 0.000 0.801 241 E CB -0.086 29.705 29.700 0.151 0.000 0.750 241 E HN 0.266 nan 8.360 nan 0.000 0.452 242 L N 0.595 121.594 121.223 -0.372 0.000 2.012 242 L HA -0.220 4.121 4.340 0.001 0.000 0.210 242 L C 2.499 179.358 176.870 -0.018 0.000 1.073 242 L CA 0.917 55.531 54.840 -0.376 0.000 0.748 242 L CB -0.486 41.367 42.059 -0.343 0.000 0.891 242 L HN 0.058 nan 8.230 nan 0.000 0.431 243 V N -0.255 119.656 119.914 -0.006 0.000 2.255 243 V HA -0.336 3.785 4.120 0.001 0.000 0.247 243 V C 2.635 178.755 176.094 0.044 0.000 1.051 243 V CA 2.098 64.424 62.300 0.043 0.000 1.018 243 V CB -0.703 31.134 31.823 0.023 0.000 0.641 243 V HN 0.454 nan 8.190 nan 0.000 0.445 244 R N 0.806 121.325 120.500 0.031 0.000 2.117 244 R HA -0.193 4.147 4.340 0.001 0.000 0.243 244 R C 2.363 178.704 176.300 0.067 0.000 1.143 244 R CA 1.915 58.043 56.100 0.047 0.000 0.968 244 R CB -0.333 30.001 30.300 0.057 0.000 0.863 244 R HN 0.681 nan 8.270 nan 0.000 0.444 245 S N -1.833 113.922 115.700 0.093 0.000 2.561 245 S HA 0.124 4.595 4.470 0.001 0.000 0.225 245 S C 1.218 175.862 174.600 0.073 0.000 0.977 245 S CA 0.553 58.840 58.200 0.144 0.000 0.926 245 S CB 0.701 64.066 63.200 0.276 0.000 0.769 245 S HN 0.611 nan 8.310 nan 0.000 0.533 246 G N -0.311 108.513 108.800 0.041 0.000 2.192 246 G HA2 -0.145 3.815 3.960 0.001 0.000 0.193 246 G HA3 -0.145 3.815 3.960 0.001 0.000 0.193 246 G C -0.143 174.688 174.900 -0.116 0.000 0.999 246 G CA -0.396 44.668 45.100 -0.060 0.000 0.659 246 G HN 0.430 nan 8.290 nan 0.000 0.503 247 F N 1.675 121.627 119.950 0.005 0.000 2.382 247 F HA 0.532 5.059 4.527 0.001 0.000 0.331 247 F C 0.436 176.239 175.800 0.006 0.000 1.121 247 F CA -0.281 57.731 58.000 0.020 0.000 1.183 247 F CB 0.818 39.838 39.000 0.034 0.000 1.207 247 F HN -0.128 nan 8.300 nan 0.000 0.555 248 D N 1.601 122.134 120.400 0.222 0.000 2.317 248 D HA 0.254 4.895 4.640 0.001 0.000 0.234 248 D C -0.682 175.697 176.300 0.133 0.000 1.112 248 D CA -0.104 53.976 54.000 0.133 0.000 0.840 248 D CB 1.656 42.509 40.800 0.089 0.000 1.078 248 D HN 0.039 nan 8.370 nan 0.000 0.486 249 V N 4.627 124.586 119.914 0.075 0.000 2.389 249 V HA 0.103 4.223 4.120 0.001 0.000 0.264 249 V C 1.606 177.715 176.094 0.025 0.000 1.049 249 V CA -0.185 62.132 62.300 0.030 0.000 0.932 249 V CB 0.487 32.303 31.823 -0.011 0.000 1.011 249 V HN 0.481 nan 8.190 nan 0.000 0.475 250 I N 2.162 122.749 120.570 0.027 0.000 3.941 250 I HA 0.715 4.885 4.170 0.001 0.000 0.321 250 I C 0.699 176.823 176.117 0.012 0.000 1.284 250 I CA 0.202 61.517 61.300 0.025 0.000 1.226 250 I CB 0.390 38.413 38.000 0.037 0.000 1.045 250 I HN 0.519 nan 8.210 nan 0.000 0.420 251 A N 1.117 123.938 122.820 0.002 0.000 2.577 251 A HA 0.697 5.017 4.320 0.001 0.000 0.297 251 A C -1.453 176.123 177.584 -0.014 0.000 1.060 251 A CA -0.517 51.518 52.037 -0.003 0.000 0.697 251 A CB 1.302 20.301 19.000 -0.001 0.000 1.281 251 A HN 0.308 nan 8.150 nan 0.000 0.402 252 Q N 0.924 120.718 119.800 -0.009 0.000 2.290 252 Q HA 0.569 4.909 4.340 0.001 0.000 0.269 252 Q C -1.342 174.663 176.000 0.008 0.000 1.016 252 Q CA -0.488 55.310 55.803 -0.008 0.000 0.754 252 Q CB 2.445 31.176 28.738 -0.012 0.000 1.247 252 Q HN 0.616 nan 8.270 nan 0.000 0.451 253 T N 3.795 118.365 114.554 0.027 0.000 2.864 253 T HA 0.391 4.741 4.350 0.001 0.000 0.310 253 T C -2.465 172.317 174.700 0.136 0.000 1.040 253 T CA -1.515 60.619 62.100 0.057 0.000 0.977 253 T CB 0.900 69.787 68.868 0.032 0.000 0.976 253 T HN 0.300 nan 8.240 nan 0.000 0.459 254 P HA 0.409 nan 4.420 nan 0.000 0.271 254 P C -0.872 176.531 177.300 0.172 0.000 1.218 254 P CA -0.319 62.817 63.100 0.060 0.000 0.780 254 P CB 0.378 32.077 31.700 -0.002 0.000 0.901 255 F N -1.100 118.820 119.950 -0.050 0.000 2.713 255 F HA 0.741 5.268 4.527 0.001 0.000 0.311 255 F C -1.627 174.150 175.800 -0.038 0.000 1.141 255 F CA -1.693 56.279 58.000 -0.045 0.000 0.939 255 F CB 0.730 39.695 39.000 -0.059 0.000 1.325 255 F HN 0.365 nan 8.300 nan 0.000 0.453 256 A N 1.097 123.970 122.820 0.088 0.000 2.289 256 A HA 0.506 4.827 4.320 0.001 0.000 0.298 256 A C 0.894 178.527 177.584 0.082 0.000 1.208 256 A CA 0.009 52.039 52.037 -0.012 0.000 0.845 256 A CB 0.409 19.424 19.000 0.024 0.000 1.125 256 A HN 1.243 nan 8.150 nan 0.000 0.517 257 S N 2.271 117.940 115.700 -0.053 0.000 2.423 257 S HA -0.042 4.428 4.470 0.001 0.000 0.231 257 S C 1.396 176.040 174.600 0.074 0.000 1.014 257 S CA 1.154 59.385 58.200 0.052 0.000 0.965 257 S CB -0.188 62.993 63.200 -0.032 0.000 0.785 257 S HN 1.134 nan 8.310 nan 0.000 0.495 258 G N -0.043 108.778 108.800 0.035 0.000 3.233 258 G HA2 0.452 4.413 3.960 0.001 0.000 0.227 258 G HA3 0.452 4.413 3.960 0.001 0.000 0.227 258 G C 1.056 175.977 174.900 0.035 0.000 1.175 258 G CA -0.049 45.067 45.100 0.027 0.000 0.781 258 G HN 1.183 nan 8.290 nan 0.000 0.542 259 G N -1.395 107.443 108.800 0.063 0.000 2.196 259 G HA2 0.140 4.101 3.960 0.001 0.000 0.268 259 G HA3 0.140 4.101 3.960 0.001 0.000 0.268 259 G C 0.374 175.297 174.900 0.039 0.000 0.975 259 G CA 0.787 45.921 45.100 0.057 0.000 0.648 259 G HN 1.741 nan 8.290 nan 0.000 0.538 260 A N -2.000 120.837 122.820 0.028 0.000 2.608 260 A HA 1.039 5.359 4.320 0.001 0.000 0.292 260 A C 0.975 178.561 177.584 0.004 0.000 1.066 260 A CA 1.213 53.259 52.037 0.014 0.000 0.676 260 A CB 0.786 19.790 19.000 0.007 0.000 1.277 260 A HN 2.398 nan 8.150 nan 0.000 0.413 261 G N 0.300 109.100 108.800 -0.001 0.000 2.545 261 G HA2 0.100 4.061 3.960 0.001 0.000 0.216 261 G HA3 0.100 4.061 3.960 0.001 0.000 0.216 261 G C 0.093 174.984 174.900 -0.015 0.000 1.314 261 G CA 0.081 45.175 45.100 -0.010 0.000 0.906 261 G HN 1.410 nan 8.290 nan 0.000 0.563 262 R N 0.975 121.460 120.500 -0.025 0.000 2.570 262 R HA 0.248 4.589 4.340 0.001 0.000 0.277 262 R C 0.401 176.671 176.300 -0.050 0.000 1.039 262 R CA 0.158 56.237 56.100 -0.034 0.000 1.065 262 R CB 0.083 30.360 30.300 -0.038 0.000 0.964 262 R HN 0.459 nan 8.270 nan 0.000 0.428 263 K N 4.200 124.569 120.400 -0.052 0.000 2.382 263 K HA -0.028 4.292 4.320 0.001 0.000 0.286 263 K C -0.365 176.153 176.600 -0.137 0.000 1.062 263 K CA 0.185 56.418 56.287 -0.089 0.000 1.000 263 K CB 0.289 32.757 32.500 -0.055 0.000 0.954 263 K HN 0.590 nan 8.250 nan 0.000 0.470 267 L N 5.300 126.663 121.223 0.232 0.000 2.255 267 L HA 0.627 4.967 4.340 0.001 0.000 0.289 267 L C -0.441 176.408 176.870 -0.036 0.000 1.046 267 L CA 0.064 54.921 54.840 0.028 0.000 0.816 267 L CB 1.434 43.395 42.059 -0.162 0.000 1.197 267 L HN 0.561 nan 8.230 nan 0.000 0.427 268 V N 5.555 125.425 119.914 -0.072 0.000 2.427 268 V HA 0.369 4.489 4.120 0.001 0.000 0.286 268 V C 0.014 176.042 176.094 -0.110 0.000 1.034 268 V CA -0.762 61.483 62.300 -0.091 0.000 0.893 268 V CB 1.946 33.693 31.823 -0.127 0.000 0.982 268 V HN 0.686 nan 8.190 nan 0.000 0.452 269 E N 3.079 123.236 120.200 -0.071 0.000 2.158 269 E HA 0.756 5.106 4.350 0.001 0.000 0.271 269 E C -0.528 176.054 176.600 -0.029 0.000 0.911 269 E CA -0.450 55.926 56.400 -0.039 0.000 0.767 269 E CB 2.082 31.783 29.700 0.001 0.000 1.120 269 E HN 0.825 nan 8.360 nan 0.000 0.405 270 A N 2.381 125.194 122.820 -0.011 0.000 2.414 270 A HA 0.762 5.082 4.320 0.001 0.000 0.306 270 A C -0.605 177.141 177.584 0.271 0.000 1.054 270 A CA -0.672 51.409 52.037 0.072 0.000 0.724 270 A CB 1.228 20.154 19.000 -0.125 0.000 1.267 270 A HN 0.442 nan 8.150 nan 0.000 0.418 273 P HA 0.000 nan 4.420 nan 0.000 0.216 273 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 273 P CB 0.000 31.689 31.700 -0.018 0.000 0.726